A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory
M Javaid, Daniel W Drumm, Salvy P Russo, Andrew D Greentree
SCIENTIFIC REPORTS | NATURE RESEARCH | Published : 2017
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo35S70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures a..View full abstract
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Awarded by Australian Research Council
The authors acknowledge financial support from the Australian Research Council (Project Nos DP130104381, CE140100003, FT160100357, LE160100051, CE170100026). This work was supported by computational resources provided by the Australian Government through the National Computational Infrastructure (NCI) under the National Computational Merit Allocation Scheme. The authors thank Rika Kobayashi (NCI) for useful discussion and advice.